4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C39H46F2N6O2 — CID 172596444

IUPAC4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESC/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC3CN4)c2\1
InChIInChI=1S/C39H46F2N6O2/c1-5-27-30(40)12-9-23-17-26(48)18-29(31(23)27)32-34(41)36-33(28(6-2)35(32)43-22(3)4)37(47-20-24-10-11-25(47)19-42-24)45-38(44-36)49-21-39-13-7-15-46(39)16-8-14-39/h6,9,12,17-18,22,24-25,42,48H,5,7-8,10-11,13-16,19-21H2,1-4H3/b28-6-,43-35+
InChIKeyUJYKYLIZTNZLAT-SPOVIOKKSA-N
MW668.83 g/mol
LogP7.09
Rot. Bonds7

About 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 172596444) has the molecular formula C39H46F2N6O2 and a molecular weight of 668.83 g/mol. Its IUPAC name is 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID172596444
Molecular FormulaC39H46F2N6O2
Molecular Weight668.83 g/mol
Exact Mass668.37
IUPAC Name4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESC/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC3CN4)c2\1
InChIInChI=1S/C39H46F2N6O2/c1-5-27-30(40)12-9-23-17-26(48)18-29(31(23)27)32-34(41)36-33(28(6-2)35(32)43-22(3)4)37(47-20-24-10-11-25(47)19-42-24)45-38(44-36)49-21-39-13-7-15-46(39)16-8-14-39/h6,9,12,17-18,22,24-25,42,48H,5,7-8,10-11,13-16,19-21H2,1-4H3/b28-6-,43-35+
InChIKeyUJYKYLIZTNZLAT-SPOVIOKKSA-N
XLogP7.09
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane
CID 172596443
1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]piperidine-4-carbonitrile
CID 172596174
1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol
CID 172596132
4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 170945686
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172804459
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172804460
4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 170945731
4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172596432
ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-methyl-6-propan-2-ylimino-2-(2-propan-2-ylpentoxy)quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 172596509
cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol
CID 172596152
4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167241401
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
CID 175826392

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 172596444) is 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC3CN4)c2\1.
What is the InChIKey of 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is UJYKYLIZTNZLAT-SPOVIOKKSA-N. The full InChI is InChI=1S/C39H46F2N6O2/c1-5-27-30(40)12-9-23-17-26(48)18-29(31(23)27)32-34(41)36-33(28(6-2)35(32)43-22(3)4)37(47-20-24-10-11-25(47)19-42-24)45-38(44-36)49-21-39-13-7-15-46(39)16-8-14-39/h6,9,12,17-18,22,24-25,42,48H,5,7-8,10-11,13-16,19-21H2,1-4H3/b28-6-,43-35+.
What are the key properties of 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 668.83 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172596444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).